5282757
  -OEChem-12262200393D

 54 53  0     0  0  0  0  0  0999 V2000
    9.3735    1.2173    0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754    2.3043   -0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821    0.5097    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087   -0.0448    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -0.5789    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7647    1.0035   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -0.0763    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2155    0.5122   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805   -1.1000    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -0.4544   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4959   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -0.6651    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -1.2705   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2278    1.6140   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403    0.4284   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -2.2814    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -2.3574   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    0.2658    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6553    1.0952   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2506    1.3744    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.9208   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    1.3333    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -0.8710   -0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9508   -0.4650    1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -1.3967   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -0.9984    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5231    1.4189   -1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    1.8354    0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475    0.3193   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.7737    1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -0.2934   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4497    0.0738    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -1.4719    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.5952    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -0.4776   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.5443   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -2.4932   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -1.4861    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -1.6486   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.6583    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -0.2758   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.2760   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1062    2.4426    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0423    2.0133   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5138    1.4118   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    0.4175   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -3.1147    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -3.2567   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -0.6849    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    0.2593    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8798    0.7226    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3636    1.8971   -0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8189    0.2813   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242    1.9330    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 54  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282757

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
50
67
25
61
78
74
88
41
83
22
87
26
64
81
86
68
34
69
45
63
18
3
19
2
85
32
49
52
33
59
47
28
82
15
8
53
48
79
20
38
39
71
10
13
76
42
44
29
54
4
6
73
9
62
17
7
11
43
27
72
24
31
37
77
57
70
65
80
21
55
56
60
23
14
5
35
58
75
16
30
51
36
66
84
40
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
13 0.14
16 -0.29
17 -0.29
18 0.06
2 -0.57
20 0.66
47 0.15
48 0.15
54 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
3 1 2 20 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509BC500000001

> <PUBCHEM_MMFF94_ENERGY>
2.5431

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 143 18409166619148151817
12539745 222 10809333435178743999
12838862 33 18272643559205078328
13673619 4 10303810969216734827
14216079 64 8070029969409176184
14251920 17 18410854366225213501
14344974 52 17274814800634664203
15419008 145 13334731303162083887
155225 1 18411136927100818633
1754911 235 17418092122575562445
1818759 1 11671778278494417437
20157964 124 18340209591929405478
20771845 65 8142078767450073566
21095086 128 10447928369390060957
21267235 1 9151173146993728818
21403212 168 15430034353435943579
21585481 151 9583508825266995005
21585482 111 18126001810164975464
23524908 199 17917721167800580158
246663 6 10592041362726890615
4107672 100 12319190472898741347
5283384 27 18410576184222296423
5470011 282 12463570686669123352
5719381 82 10231759964175259620
57816332 2 17989490697058828015
6327066 14 18343586265595634118
636775 72 18261675883864308013

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
36
2.1
0.94
18.67
0.42
0.04
-32.94
-2.04
-2.04
-0.31
-0.27
0.16
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.624

> <PUBCHEM_SHAPE_VOLUME>
252.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$